27-(3-triphenylen-2-ylphenyl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene

C54H31NS — CID 139574597

About 27-(3-triphenylen-2-ylphenyl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene

27-(3-triphenylen-2-ylphenyl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene (PubChem CID 139574597) has the molecular formula C54H31NS and a molecular weight of 725.92 g/mol. Its IUPAC name is 27-(3-triphenylen-2-ylphenyl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene.

Molecular Properties

• Compound Name: 27-(3-triphenylen-2-ylphenyl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene
• PubChem CID: 139574597
• Molecular Formula: C54H31NS
• Molecular Weight: 725.92 g/mol
• Exact Mass: 725.22
• IUPAC Name: 27-(3-triphenylen-2-ylphenyl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene
• SMILES: c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2ccc3c(c2)c2cccc4c5ccccc5c5cccc6sc7cccc(c7c65)n3c42)c1
• InChI: InChI=1S/C54H31NS/c1-2-15-38-36(13-1)37-14-3-6-18-41(37)46-30-34(25-27-42(38)46)32-11-7-12-33(29-32)35-26-28-48-47(31-35)45-21-8-20-44-40-17-5-4-16-39(40)43-19-9-23-50-52(43)53-49(55(48)54(44)45)22-10-24-51(53)56-50/h1-31H
• InChIKey: BLXUEJFNZSPSCH-UHFFFAOYSA-N
• XLogP: 15.71
• TPSA: 4.41 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.92
LogP ≤ 5	15.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 27-(3-triphenylen-2-ylphenyl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene?

The IUPAC name of 27-(3-triphenylen-2-ylphenyl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene (CID 139574597) is 27-(3-triphenylen-2-ylphenyl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene.

What is the SMILES notation for 27-(3-triphenylen-2-ylphenyl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene?

The canonical SMILES for 27-(3-triphenylen-2-ylphenyl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene is c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2ccc3c(c2)c2cccc4c5ccccc5c5cccc6sc7cccc(c7c65)n3c42)c1.

What is the InChIKey of 27-(3-triphenylen-2-ylphenyl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene?

The InChIKey is BLXUEJFNZSPSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31NS/c1-2-15-38-36(13-1)37-14-3-6-18-41(37)46-30-34(25-27-42(38)46)32-11-7-12-33(29-32)35-26-28-48-47(31-35)45-21-8-20-44-40-17-5-4-16-39(40)43-19-9-23-50-52(43)53-49(55(48)54(44)45)22-10-24-51(53)56-50/h1-31H.

What are the key properties of 27-(3-triphenylen-2-ylphenyl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene?

27-(3-triphenylen-2-ylphenyl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene has a molecular weight of 725.92 g/mol, XLogP of 15.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 27-(3-triphenylen-2-ylphenyl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene is sourced from PubChem (CID 139574597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).